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ENAMINE-ZINC06944719

 MMsINC code: MMs01715753
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C22H23N3O3/c1-4-17-9-8-10-18(13-17)23-20(26)14-28-22(27)21-15(2)24-25(16(21)3)19-11-6-5-7-12-19/h5-13H,4,14H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=111.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.53287  SlogP: 3.84701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615311  Sterimol/B1: 3.58379  Sterimol/B2: 3.8708  Sterimol/B3: 5.17732
  Sterimol/B4: 6.37702  Sterimol/L: 21.5402 
 
 Surface and Volume Properties
  Accessible surface: 697.456  Positive charged surface: 408.724  Negative charged surface: 288.732  Volume: 372.75
  Hydrophobic surface: 579.834  Hydrophilic surface: 117.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.